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Journal of Computational Chemistry|July 19, 2017
DFT studies on the mechanism of Ag2 CO3 -catalyzed hydroazidation of unactivated terminal alkynes with TMS-N3 : An insight into the silver(I) activation modeHaiyan Yuan, Pin Xiao, Yiying Zheng, et al.Journal of Computational Chemistry|July 19, 2017
Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theoryRyosuke Ishizuka, Nobuyuki MatubayasiJournal of Computational Chemistry|August 5, 2017
The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topologyMohamed Amaouch, Dumitru-Claudiu Sergentu, David Steinmetz, et al.Journal of Computational Chemistry|November 27, 2015
UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2 ClCH2 Cl)Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte, et al.Journal of Computational Chemistry|November 20, 2015
Accelerating electrostatic interaction calculations with graphical processing units based on new developments of Ewald method using non-uniform fast Fourier transformSheng-Chun Yang, Yong-Lei Wang, Gui-Sheng Jiao, et al.Journal of Computational Chemistry|November 15, 2015
18-electron rule and the 3c/4e hyperbonding saturation limitC R Landis, F WeinholdJournal of Computational Chemistry|December 16, 2015
How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?--A theoretical study with a dimer modelXi Chen, Fu-Quan Bai, Yongan Tang, et al.Journal of Computational Chemistry|December 16, 2015
A new algorithm for construction of coarse-grained sites of large biomoleculesMin Li, John Z H Zhang, Fei XiaJournal of Computational Chemistry|November 20, 2017
Development of spin-orbit coupling for stochastic configuration interaction techniquesPaul Murphy, Jeremy P Coe, Martin J PatersonJournal of Computational Chemistry|October 28, 2017
Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methodsEnrique M Cabaleiro-Lago, Berta Fernández, Jesús Rodríguez-OteroPageof 598